ACCESSION: MSBNK-Chubu_Univ-UT001418
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 50.09; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine alkenyl 18:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₆NO₇P
CH$EXACT_MASS: 759.61419
CH$SMILES: C(CCCCCCCCCC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+
CH$LINK: CAS 134533-80-5
CH$LINK: INCHIKEY ALJUYAAJNSNTHU-OBEQGSJMSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 50.30 min (in paper: 50.1 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 758.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0009200000-d36c239c58a644004b91
PK$ANNOTATION: m/z num type mass error(ppm) formula
  267.20 2 [fa(20:0)-H-CO2]- 267.3051762519 -392 C19H39-
  267.20 2 [fa(alkenyl-18:0)-H]- 267.2687907456 -256 C18H35O-
  311.10 1 [fa(20:0)-H]- 311.2950054961 -625 C20H39O2-
  446.28 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -52 C23H45NO5P-
  464.14 2 [lyso_PE(-,20:0)-CO2]- 464.3504852628 -452 C24H51NO5P-
  464.14 2 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -374 C23H47NO6P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  267.20 22.5 8
  284.11 10.1 3
  309.31 11.4 4
  311.10 2972.9 999
  312.17 455.9 153
  339.15 186.5 63
  340.27 84.8 28
  403.14 38.8 13
  436.18 27.0 9
  446.28 115.1 39
  447.22 14.5 5
  453.81 7.2 2
  464.14 675.0 227
  465.14 77.2 26
  489.86 11.2 4
  618.08 5.0 2
  657.36 6.1 2
  701.18 15.2 5
  739.94 20.2 7
//